UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

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Popular Name: (2R)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-phenyl-propan-1-one (2R)-1-[(8aR)-3,4,6,7,8,8a-hexah…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 5.76 -39.06 3 4 1 51 274.388 2 ↓
Mid Mid (pH 6-8) 1.38 3.66 -5.89 2 4 0 50 273.38 2 ↓
Lo Low (pH 4.5-6) 1.38 5.96 -103.11 4 4 2 52 275.396 2 ↓

Analogs

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Popular Name: (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-amino-2-phenyl-propan-1-one (2S)-1-[(8aR)-3,4,6,7,8,8a-hexah…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.38 5.72 -38.8 3 4 1 51 274.388 2 ↓
Mid Mid (pH 6-8) 1.38 4.1 -7.11 2 4 0 50 273.38 2 ↓
Lo Low (pH 4.5-6) 1.38 5.92 -106.76 4 4 2 52 275.396 2 ↓

Analogs

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Popular Name: 1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-aminophenyl)ethanone 1-[(8aR)-3,4,6,7,8,8a-hexahydro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 6.21 -43.66 3 4 1 51 260.361 2 ↓
Hi High (pH 8-9.5) 0.80 4.09 -9.2 2 4 0 50 259.353 2 ↓

Analogs

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Popular Name: 1-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-(3-aminophenyl)ethanone 1-[(8aS)-3,4,6,7,8,8a-hexahydro-…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 0.80 6.18 -43.81 3 4 1 51 260.361 2 ↓
Hi High (pH 8-9.5) 0.80 3.95 -9.33 2 4 0 50 259.353 2 ↓

Analogs

37009345
37009345
37009346
37009346

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Popular Name: (2S)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-2-phenyl-ethanone (2S)-1-[(8aR)-3,4,6,7,8,8a-hexah…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 8.74 -42.5 1 3 1 25 279.791 2 ↓
Mid Mid (pH 6-8) 2.13 6.62 -7.99 0 3 0 24 278.783 2 ↓

Analogs

37009345
37009345
37009346
37009346

Draw Identity 99% 90% 80% 70%

Popular Name: (2R)-1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-chloro-2-phenyl-ethanone (2R)-1-[(8aR)-3,4,6,7,8,8a-hexah…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.13 8.75 -43 1 3 1 25 279.791 2 ↓
Mid Mid (pH 6-8) 2.13 6.62 -7.72 0 3 0 24 278.783 2 ↓

Parameters Provided:

ring.id = 30513
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 30513 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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